2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine

C17H13ClF2N2 — CID 86291267

IUPAC2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine
SMILESFc1ccc(N2CCC(F)(C#Cc3ccccn3)C2)c(Cl)c1
InChIInChI=1S/C17H13ClF2N2/c18-15-11-13(19)4-5-16(15)22-10-8-17(20,12-22)7-6-14-3-1-2-9-21-14/h1-5,9,11H,8,10,12H2
InChIKeyCVSSEMFJCDBTBL-UHFFFAOYSA-N
MW318.75 g/mol
LogP3.84
Rot. Bonds1

About 2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine

2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine (PubChem CID 86291267) has the molecular formula C17H13ClF2N2 and a molecular weight of 318.75 g/mol. Its IUPAC name is 2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine
PubChem CID86291267
Molecular FormulaC17H13ClF2N2
Molecular Weight318.75 g/mol
Exact Mass318.07
IUPAC Name2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine
SMILESFc1ccc(N2CCC(F)(C#Cc3ccccn3)C2)c(Cl)c1
InChIInChI=1S/C17H13ClF2N2/c18-15-11-13(19)4-5-16(15)22-10-8-17(20,12-22)7-6-14-3-1-2-9-21-14/h1-5,9,11H,8,10,12H2
InChIKeyCVSSEMFJCDBTBL-UHFFFAOYSA-N
XLogP3.84
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine?
The IUPAC name of 2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine (CID 86291267) is 2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine.
What is the SMILES notation for 2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine?
The canonical SMILES for 2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine is Fc1ccc(N2CCC(F)(C#Cc3ccccn3)C2)c(Cl)c1.
What is the InChIKey of 2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine?
The InChIKey is CVSSEMFJCDBTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2/c18-15-11-13(19)4-5-16(15)22-10-8-17(20,12-22)7-6-14-3-1-2-9-21-14/h1-5,9,11H,8,10,12H2.
What are the key properties of 2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine?
2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine has a molecular weight of 318.75 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine is sourced from PubChem (CID 86291267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).